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5U12
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BU of 5u12 by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
分子名称: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, Dihydropteroate synthase
著者Dennis, M.L, Peat, T.S, Swarbrick, J.D.
登録日2016-11-27
公開日2017-12-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.839 Å)
主引用文献8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5V79
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BU of 5v79 by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)-N-phenylacetamide
分子名称: 2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide, Dihydropteroate synthase, NITRATE ION
著者Dennis, M.L, Peat, T.S, Swarbrick, J.D.
登録日2017-03-20
公開日2017-12-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5U0W
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BU of 5u0w by Molmil
E. coli dihydropteroate synthase complexed with 9-methylguanine
分子名称: 9-METHYLGUANINE, ACETIC ACID, Dihydropteroate synthase
著者Chhabra, S, Dennis, M.L, Peat, T.S, Swarbrick, J.D.
登録日2016-11-27
公開日2017-12-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.968 Å)
主引用文献8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5VGY
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BU of 5vgy by Molmil
Identification of a New Zinc Binding Chemotype by Fragment Screening
分子名称: (5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one, Carbonic anhydrase 2, SODIUM ION, ...
著者Peat, T.S.
登録日2017-04-11
公開日2017-08-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
5V7A
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BU of 5v7a by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid
分子名称: CHLORIDE ION, Dihydropteroate synthase, [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
著者Dennis, M.L, Peat, T.S, Swarbrick, J.D.
登録日2017-03-20
公開日2017-12-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5U0Z
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BU of 5u0z by Molmil
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative
分子名称: (2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid, Dihydropteroate synthase
著者Dennis, M.L, Peat, T.S, Swarbrick, J.D.
登録日2016-11-27
公開日2017-12-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
5TXY
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BU of 5txy by Molmil
Identification of a New Zinc Binding Chemotype of by Fragment Screening on human carbonic anhydrase
分子名称: (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, FORMIC ACID, ...
著者Ren, B, Peat, T.S, Poulsen, S.-A.
登録日2016-11-17
公開日2017-08-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.206 Å)
主引用文献Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
3VQ5
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BU of 3vq5 by Molmil
HIV-1 IN core domain in complex with N-METHYL-1-(4-METHYL-2-PHENYL-1,3-THIAZOL-5-YL)METHANAMINE
分子名称: CADMIUM ION, CHLORIDE ION, N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-20
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQ4
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BU of 3vq4 by Molmil
Fragments bound to HIV-1 integrase
分子名称: (5-phenyl-1,2-oxazol-3-yl)methanol, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-20
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQ6
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BU of 3vq6 by Molmil
HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
分子名称: (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-20
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQC
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BU of 3vqc by Molmil
HIV-1 IN core domain in complex with (5-METHYL-3-PHENYL-1,2-OXAZOL-4-YL)METHANOL
分子名称: (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-21
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQE
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BU of 3vqe by Molmil
HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
分子名称: CADMIUM ION, CHLORIDE ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-21
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQD
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BU of 3vqd by Molmil
HIV-1 IN core domain in complex with 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
分子名称: 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-21
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQQ
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BU of 3vqq by Molmil
HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine
分子名称: 2,1,3-benzothiadiazol-4-amine, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-29
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQ9
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BU of 3vq9 by Molmil
HIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amine
分子名称: 6-fluoro-1,3-benzothiazol-2-amine, POL polyprotein
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-20
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQP
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BU of 3vqp by Molmil
HIV-1 IN core domain in complex with 2,3-dihydro-1,4-benzodioxin-5-ylmethanol
分子名称: 2,3-dihydro-1,4-benzodioxin-5-ylmethanol, CADMIUM ION, CHLORIDE ION, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-29
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQB
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BU of 3vqb by Molmil
HIV-1 IN core domain in complex with 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
分子名称: 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-21
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQ8
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BU of 3vq8 by Molmil
HIV-1 IN core domain in complex with (3R)-3,4-dihydro-2H-chromen-3-ylmethanol
分子名称: (3R)-3,4-dihydro-2H-chromen-3-ylmethanol, CADMIUM ION, CHLORIDE ION, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-20
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQ7
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BU of 3vq7 by Molmil
HIV-1 IN core domain in complex with 4-(1H-pyrrol-1-yl)aniline
分子名称: 4-(1H-pyrrol-1-yl)aniline, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-20
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3VQA
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BU of 3vqa by Molmil
HIV-1 IN core domain in complex with 1-benzothiophen-6-amine 1,1-dioxide
分子名称: 1-benzothiophen-6-amine 1,1-dioxide, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J.
登録日2012-03-20
公開日2013-01-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
3ZCM
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BU of 3zcm by Molmil
Small molecule inhibitors of the LEDGF site of HIV integrase identified by fragment screening and structure based design.
分子名称: 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, GLYCEROL, ...
著者Peat, T.S.
登録日2012-11-21
公開日2012-12-05
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
4AD6
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BU of 4ad6 by Molmil
Synthesis and SAR of guanine based analogues for HPPK inhibitors
分子名称: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE
著者Chhabra, S, Peat, T.S, Swarbrick, J.
登録日2011-12-22
公開日2013-01-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Exploring the Chemical Space Around 8-Mercaptoguanine as a Route to New Inhibitors of the Folate Biosynthesis Enzyme Hppk.
Plos One, 8, 2013
4CER
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BU of 4cer by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-11-11
公開日2013-11-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CF1
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BU of 4cf1 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-11-13
公開日2013-12-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CF8
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BU of 4cf8 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ...
著者Peat, T.S.
登録日2013-11-14
公開日2013-12-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014

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